!*********************************************************************** ! This subroutine count the number of -C(X)-CO(OH) structure, where X ! is an halogen !*********************************************************************** SUBROUTINE haloic(ng,group,bond,haloica) IMPLICIT NONE INCLUDE 'general.h' ! input INTEGER ng CHARACTER(LEN=lgr) group(mca) INTEGER bond(mca,mca) ! output INTEGER haloica ! local INTEGER tempoh15 INTEGER i,k ! initialize haloica=0 ! start loop - search for carboxylic group DO i=1,ng IF (INDEX(group(i),'CO(OH)').ne.0) THEN tempoh15=0 ! -------------------------------------- ! CHECK FIRST FOR ALIPHATIC -OH GROUP ! -------------------------------------- ! H-bond with a functional group on the alpha carbon DO k=1,ng IF (bond(i,k).ne.0) THEN IF (INDEX(group(k),'(F)').NE.0) THEN tempoh15=tempoh15+1 ENDIF IF (INDEX(group(k),'(Cl)').NE.0) THEN tempoh15=tempoh15+1 ENDIF IF (INDEX(group(k),'(Br)').NE.0) THEN tempoh15=tempoh15+1 ENDIF IF (INDEX(group(k),'(I)').NE.0) THEN tempoh15=tempoh15+1 ENDIF ENDIF ENDDO ! increment is maximum 1 per CO(OH) (a given OH can only be involded in a ! single bond) IF (tempoh15.gt.0) THEN haloica=haloica+1 ENDIF ENDIF ENDDO ! return END